8-methoxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 742126
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H21N3O4/c1-11-8-16(22)21-15(20-11)6-7-19-18(23)13-9-12-4-3-5-14(24-2)17(12)25-10-13/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,19,23)(H,20,21,22)
• InChIKey: JIVUOGVPANREAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.247034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.56899357
• LogD (pH = 7.4): 0.5636469
• Log P: 0.5690764
• 摩尔折射率: 93.0089 cm^3
• 极化性: 35.261127 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.28
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 5